ChemComp-BBJ: N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: BBJ
• 名称: 名称: N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
• コメント: 阻害剤*YM

Chemical information

組成

組成式: C₁₁H₁₃BrFN₇O₄S / 原子数: 38 / 化学式量: 438.233 / 形式電荷: 0

その他

5wn8

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: BBJ / 理論座標の詳細: Corina / モデル座標のPDB-ID: 5WN8

履歴

作成	2017年8月7日
公開	2017年12月6日

• 外部リンク: UniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / PubChem / SureChEMBL / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: c1c(cc(Br)c(c1)F)NC(=N/O)\c2nonc2NCCNS(N)(=O)=O
• CACTVS 3.385: N[S](=O)(=O)NCCNc1nonc1C(Nc2ccc(F)c(Br)c2)=NO
• OpenEye OEToolkits 2.0.6: c1cc(c(cc1NC(=NO)c2c(non2)NCCNS(=O)(=O)N)Br)F

SMILES CANONICAL

• CACTVS 3.385: N[S](=O)(=O)NCCNc1nonc1C(/Nc2ccc(F)c(Br)c2)=N/O
• OpenEye OEToolkits 2.0.6: c1cc(c(cc1N/C(=N\O)/c2c(non2)NCCNS(=O)(=O)N)Br)F

InChI

• InChI 1.03: InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)

InChIKey

• InChI 1.03: FBKMWOJEPMPVTQ-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
• OpenEye OEToolkits 2.0.6: ~{N}-(3-bromanyl-4-fluoranyl-phenyl)-~{N}'-oxidanyl-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide

PDBエントリ

全4件を表示しています

PDB-5wn8:
Structural Insights into Substrate and Inhibitor Binding Sites in Human Indoleamine 2,3-Dioxygenase 1

PDB-6e40:
Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complexed with ferric heme and Epacadostat

PDB-6ic2:
Polypharmacology of Epacadostat: a Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII

PDB-6vkg:
Human carbonic anhydrase IX mimic with Epacadostat bound